3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid

C24H24FN7O3 — CID 135241647

IUPAC3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
SMILESCOc1c(F)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)CC(=O)O)n3)nn2)nc(N)n1
InChIInChI=1S/C24H24FN7O3/c1-24(2,11-21(33)34)20-9-4-6-14(27-20)12-32-13-19(30-31-32)18-10-17(28-23(26)29-18)15-7-5-8-16(25)22(15)35-3/h4-10,13H,11-12H2,1-3H3,(H,33,34)(H2,26,28,29)
InChIKeyMNILOQKKQQRXOE-UHFFFAOYSA-N
MW477.50 g/mol
LogP3.33
Rot. Bonds8

About 3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid

3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid (PubChem CID 135241647) has the molecular formula C24H24FN7O3 and a molecular weight of 477.50 g/mol. Its IUPAC name is 3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
PubChem CID135241647
Molecular FormulaC24H24FN7O3
Molecular Weight477.50 g/mol
Exact Mass477.19
IUPAC Name3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
SMILESCOc1c(F)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)CC(=O)O)n3)nn2)nc(N)n1
InChIInChI=1S/C24H24FN7O3/c1-24(2,11-21(33)34)20-9-4-6-14(27-20)12-32-13-19(30-31-32)18-10-17(28-23(26)29-18)15-7-5-8-16(25)22(15)35-3/h4-10,13H,11-12H2,1-3H3,(H,33,34)(H2,26,28,29)
InChIKeyMNILOQKKQQRXOE-UHFFFAOYSA-N
XLogP3.33
TPSA141.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid?
The IUPAC name of 3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid (CID 135241647) is 3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid is COc1c(F)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)CC(=O)O)n3)nn2)nc(N)n1.
What is the InChIKey of 3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid?
The InChIKey is MNILOQKKQQRXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O3/c1-24(2,11-21(33)34)20-9-4-6-14(27-20)12-32-13-19(30-31-32)18-10-17(28-23(26)29-18)15-7-5-8-16(25)22(15)35-3/h4-10,13H,11-12H2,1-3H3,(H,33,34)(H2,26,28,29).
What are the key properties of 3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid?
3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid has a molecular weight of 477.50 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid is sourced from PubChem (CID 135241647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).